Metabolite 16-alpha hydroxyestrone

Name
16-alpha hydroxyestrone
Description
Not Available
Structure
Synonyms
Not Available
UNII
JY611949JU
CAS number
Not Available
Weight
Average: 286.3655
Monoisotopic: 286.15689457
Chemical Formula
C18H22O3
InChI Key
WPOCIZJTELRQMF-QFXBJFAPSA-N
InChI
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
IUPAC Name
(2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
SMILES
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-0019-3941100000-3a930f8cc95b733c8653
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-0019-3941100000-3e52ec60bd9142c09b74
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ab9-2690000000-4da4066a9998d4bb7152
GC-MS Spectrum - GC-MSGC-MSsplash10-0019-3941100000-3a930f8cc95b733c8653
GC-MS Spectrum - GC-MSGC-MSsplash10-0019-3941100000-3e52ec60bd9142c09b74
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-e79832190a3e2c64c7ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-33139342c371ac53938e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016s-2980000000-e750c5cd06e3f8d4d58c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-54e5920d9298383d1930
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0670-0190000000-5557258652aa30dd9121
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-fdf0b21081f8f4d2e2c4
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.1636363
predicted
DarkChem Lite v0.1.0
[M-H]-177.6336363
predicted
DarkChem Lite v0.1.0
[M-H]-179.06984
predicted
DeepCCS 1.0 (2019)
[M+H]+179.6143363
predicted
DarkChem Lite v0.1.0
[M+H]+180.2586363
predicted
DarkChem Lite v0.1.0
[M+H]+181.31029
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.0920363
predicted
DarkChem Lite v0.1.0
[M+Na]+178.0286363
predicted
DarkChem Lite v0.1.0
[M+Na]+187.22281
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000335
ChemSpider
103012
ChEBI
776
ChEMBL
CHEMBL1233720
ZINC
ZINC000000026301
PDBe Ligand
J2Z
Predicted Properties
PropertyValueSource
Water Solubility0.0468 mg/mLALOGPS
logP2.45ALOGPS
logP3.44Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.33Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity80.57 m3·mol-1Chemaxon
Polarizability32.06 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon